Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20286
- Core Entity Id
- 25729
- Source Entity Count
- 1
- Preferred Name
- Glauvent
- Name En
- Pubchem Id
- 16754
- Smiles Canonical
- CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)OC)OC
- Molecular Formula
- C21H25NO4
- Molecular Weight
- 355.4340
- Inchikey
- RUZIUYOSRDWYQF-HNNXBMFYSA-N
- Inchi
- InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/t15-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC
- Cas Id
- 475-81-0
- Ob Score
- 29.0275
- Mol Logp
- 3.4731
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8400
- Polar Surface Area
- 40.1500
- Molecular Volume
- 296.3500
- Alogp
- 3.5340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glauvent
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Glaucine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glaucine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glaucine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glaucine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glauvent
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glauvent
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glauvent
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
glaucine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
延胡索
Role
TCM_name
Source
TCMBank
Preferred
No
Name
罂粟;繸毛荷包牡丹;黄海罂粟;小果唐松草;山延胡索;香唐松草;贝加尔唐松草;东北延胡索;延胡索(元胡)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YING SU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Opium Poppy
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
YAN HU SUO
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Glaucine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Glaucine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(?)-Glaucine
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-5,6,6a,7-Tetrahydro-1,2,9,10-tetramethoxy-6-methyl-4H-dibenzo(de,g)quinoline
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
38325-02-9
Role
alias
Source
TCMBank
Preferred
No
Name
475-81-0
Role
alias
Source
HERB_v2
Preferred
No
Name
475-81-0
Role
alias
Source
TCMBank
Preferred
No
Name
475-81-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2,9,10-tetramethoxy-6-methyl-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-Dibenzo[de,g]quinoline, 5,6,6a,7-tetrahydro-1,2,9,10-tetramethoxy-6-methyl-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
6a.alpha.-Aporphine, 1,2,9,10-tetramethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LL50T
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS011385
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-0833
Role
alias
Source
TCMBank
Preferred
No
Name
Boldine dimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Boldine dimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Boldine dimethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Bromcholitin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bromcholitin
Role
alias
Source
HERB_v2
Preferred
No
Name
Bromcholitin
Role
alias
Source
TCMBank
Preferred
No
Name
C09446
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70191691
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 253-881-0
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0698454
Role
alias
Source
TCMBank
Preferred
No
Name
GLAUCINE,(D)
Role
alias
Source
TCMBank
Preferred
No
Name
Glaucine fumarate
Role
alias
Source
HERB_v2
Preferred
No
Name
Glaucine fumarate
Role
alias
Source
TCMBank
Preferred
No
Name
Glaucine fumarate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glauvent
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glauvent
Role
alias
Source
HERB_v2
Preferred
No
Name
Glauvent
Role
alias
Source
TCMBank
Preferred
No
Name
NSC34396
Role
alias
Source
TCMBank
Preferred
No
Name
RUZIUYOSRDWYQF-OAHLLOKOSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
S-(+)-Glaucine
Role
alias
Source
itcmdb_public
Preferred
No
Name
S-(+)-Glaucine
Role
alias
Source
HERB_v2
Preferred
No
Name
S-(+)-Glaucine
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC792622
Role
alias
Source
TCMBank
Preferred
No
Name
d-Glaucine
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Glaucine
Role
alias
Source
TCMBank
Preferred
No
Name
d-Glaucine
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-Glaucine
Role
alias
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Glaucine延胡索罂粟;繸毛荷包牡丹;黄海罂粟;小果唐松草;山延胡索;香唐松草;贝加尔唐松草;东北延胡索;延胡索(元胡)YING SUOpium PoppyYAN HU SUO(+)-Glaucine(?)-Glaucine(R)-5,6,6a,7-Tetrahydro-1,2,9,10-tetramethoxy-6-methyl-4H-dibenzo(de,g)quinoline(S)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline38325-02-9475-81-04H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2,9,10-tetramethoxy-6-methyl-, (R)-4H-Dibenzo[de,g]quinoline, 5,6,6a,7-tetrahydro-1,2,9,10-tetramethoxy-6-methyl-, (S)-6a.alpha.-Aporphine, 1,2,9,10-tetramethoxy-AC1LL50TAIDS011385BB_NC-0833Boldine dimethyl etherBromcholitinC09446DTXSID70191691EINECS 253-881-0FT-0698454GLAUCINE,(D)Glaucine fumarateNSC34396RUZIUYOSRDWYQF-OAHLLOKOSA-NS-(+)-GlaucineZINC792622d-Glaucinel-Glaucine8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
475-81-0
Herb
HBIN027874HBIN027875HBIN027925
Npass
NPC211608NPC99659
Tcmid
355768512
Tcmsp
MOL004211
Sym Map
SMIT01432SMIT06172
Tcm Id
10641106423994
Pub Chem
16754
Tcmbank
TCMBANKIN002420TCMBANKIN053871TCMBANKIN061334
Etcm Ingredient
Glaucine
Itcmdb Generated
ITX-INGREDIENT-9689264E3C59ITX-INGREDIENT-B72D49D113F8ITX-INGREDIENT-D6F002531769ITX-INGREDIENT-E01175C6EF06
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.45565
Jx
1.9952
Jy
2.08735
Bic
0.67371
Cic
1.24478
Phi
4.58654
Sic
0.73517
Log D
3.496
Sc 0
26
Sc 1
29
Sc 2
43
Type
Other ingredients
Alog P
3.534
Chi 0
18.4219
Chi 1
12.6213
Chi 2
11.0771
In Ch I
InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/t15-/m0/s1
Mol Wt
355.4340000000001
Pmi X
269.814291.575
Cas Id
475-81-0
Energy
48.0780.8
Sc 3 C
11
Sc 3 P
65
Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)OC)OCc1(OC([H])([H])[H])c([H])c(c2c(c(c([H])c(OC([H])([H])[H])c2OC([H])([H])[H])C([H])([H])C([H])([H])N3C([H])([H])[H])[C@@]3([H])C4([H])[H])c4c([H])c1OC([H])([H])[H]c1(OC([H])([H])[H])c([H])c2c([C@]([H])(C([H])([H])c(c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3[H])c34)N(C([H])([H])[H])C([H])([H])C2([H])[H])c4c1OC([H])([H])[H]
Zagreb
144
37 Flag
37
Chi 3 C
1.6995
Chi 3 P
10.4787
Chi V 0
16.0109
Chi V 1
8.85721
Chi V 2
6.87474
C Count
21
Kappa 1
19.3222
Kappa 2
7.78799
Kappa 3
3.13562
Mol Log P
3.473100000000002
N Count
1
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
101.878
Chi 3 Ch
0
Dipole X
-1.903051.76506
Dipole Y
-1.543071.15341
Dipole Z
0.201450.35759
Iac Mean
1.43056
In Ch Ikey
RUZIUYOSRDWYQF-HNNXBMFYSA-N
Is Chiral
0
Ob Score
29.02752429.0275244829.028
Suppress
0
Tcm Name
延胡索罂粟;繸毛荷包牡丹;黄海罂粟;小果唐松草;山延胡索;香唐松草;贝加尔唐松草;东北延胡索;延胡索(元胡)
Admet Bbb
0.32
Chi V 3 C
0.91263
Chi V 3 P
5.68662
Es Sum D O
0
Es Sum T N
0
E Adj Equ
400.414
E Adj Mag
552.659
Hba Count
4
Hbd Count
0
Iac Total
72.9586
Jurs Rasa
0.878570.9019
Jurs Rncg
0.183370.18338
Jurs Rncs
3.418714.04758
Jurs Rpcg
0.17091
Jurs Rpcs
1.197151.23843
Jurs Rpsa
0.098090.12142
Jurs Sasa
527.557530.298
Jurs Tasa
465.904475.807
Jurs Tpsa
51.750764.3939
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
100.766101.343
Shadow Xz
42.527145.9864
Shadow Yz
40.072240.401
Shadow Nu
2.723853.01764
Tcm Name2
YING SU
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/3402.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/延胡索/structure/Glaucine.mol2
Reference
4, 56, 658, 660, 5508
Chi V 3 Ch
0
Dipole Mag
2.234392.37157
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
22.555
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.6437
Kappa 2 Am
6.75878
Kappa 3 Am
2.62688
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
6.303
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
9.278
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
8.94
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.427
Jurs Dpsa 1
54.195568.5294
Jurs Dpsa 3
33.824137.9363
Jurs Fnsa 1
0.435050.4489
Jurs Fnsa 2
-0.82217-0.84834
Jurs Fnsa 3
-0.03929-0.0472
Jurs Fpsa 1
0.551090.56494
Jurs Fpsa 2
0.36420.37335
Jurs Fpsa 3
0.024340.02482
Jurs Pnsa 1
229.514238.051
Jurs Pnsa 2
-433.738-449.872
Jurs Pnsa 3
-20.7277-25.0284
Jurs Ppsa 1
292.247298.043
Jurs Ppsa 3
12.907913.0965
Jurs Wnsa 1
121.082126.238
Jurs Wnsa 2
-228.822-238.566
Jurs Wnsa 3
-10.935-13.2725
Jurs Wpsa 1
154.978157.235
Jurs Wpsa 3
6.845016.90914
Num Pi Bonds
0
Tcm Name En
Opium PoppyYAN HU SUO
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
Admet Psa 2 D
39.072
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.995
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.332
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
3.534
Admet Ext Ppb
-0.102752
Drug Likeness
0.84
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
5
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
25
Num Ring Bonds
20
Organic Count
26
Rad Of Gyration
2.841152.85489
Shadow Xyfrac
0.601630.67083
Shadow Xzfrac
0.716660.73913
Shadow Yzfrac
0.721990.72843
Strain Energy
38.1546.69
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
355.178
Molecular Sasa
572.962
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.518813.9152
Shadow Ylength
12.036112.0675
Shadow Zlength
4.5964.61128
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
1
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC
Molecular Savol
498.479
Molecule Weight
355.42355.47
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.45137
Admet Solubility
-5.151
Canonical Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)OC)OC
Herb Alias Names
475-81-0Boldine dimethyl etherd-GlaucineBromcholitinGlauventS-(+)-Glaucine(S)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline(+)-GlaucineGlaucine fumarate
Minimized Energy
34.119.92
Molecular Weight
355.180
Molecular Volume
296.35301.15
Molecular Weight
355.427355.43
Molecule Formula
C21H25NO4
Num Macro Chains
0
Molecular Formula
C21H25NO4
Molecular Formula
C21H25NO4
Molecular Formula
C21H25NO4
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
35.8993
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.576
Admet Ext Hepatotoxic
0.00921
Admet Unknown Alog P98
0
Molecular Surface Area
379.83
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
40.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.062
Admet Ext Ppb Applicability#Md
9.11715
Fda Maximum Daily Dose (Fdamdd)
0.898
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.2028
Admet Ext Ppb Applicability#Mdpvalue
0.994633
Molecular Fractional Polar Surface Area
0.105
Admet Ext Hepatotoxic Applicability#Md
8.67928
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.086283
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.619492
Quantitative Estimate Of Drug Likeness（Qed）
0.840